4-chloro-2-(2-methylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid

C9H11ClN2O2S — CID 80688007

IUPAC4-chloro-2-(2-methylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid
SMILESCC1CCCN1c1nc(Cl)c(C(=O)O)s1
InChIInChI=1S/C9H11ClN2O2S/c1-5-3-2-4-12(5)9-11-7(10)6(15-9)8(13)14/h5H,2-4H2,1H3,(H,13,14)
InChIKeyUELDZYLZGBWEDN-UHFFFAOYSA-N
MW246.72 g/mol
LogP2.48
Rot. Bonds2

About 4-chloro-2-(2-methylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid

4-chloro-2-(2-methylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 80688007) has the molecular formula C9H11ClN2O2S and a molecular weight of 246.72 g/mol. Its IUPAC name is 4-chloro-2-(2-methylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-chloro-2-(2-methylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID80688007
Molecular FormulaC9H11ClN2O2S
Molecular Weight246.72 g/mol
Exact Mass246.02
IUPAC Name4-chloro-2-(2-methylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid
SMILESCC1CCCN1c1nc(Cl)c(C(=O)O)s1
InChIInChI=1S/C9H11ClN2O2S/c1-5-3-2-4-12(5)9-11-7(10)6(15-9)8(13)14/h5H,2-4H2,1H3,(H,13,14)
InChIKeyUELDZYLZGBWEDN-UHFFFAOYSA-N
XLogP2.48
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.72
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-methylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-chloro-2-(2-methylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid (CID 80688007) is 4-chloro-2-(2-methylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-chloro-2-(2-methylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-chloro-2-(2-methylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid is CC1CCCN1c1nc(Cl)c(C(=O)O)s1.
What is the InChIKey of 4-chloro-2-(2-methylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is UELDZYLZGBWEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O2S/c1-5-3-2-4-12(5)9-11-7(10)6(15-9)8(13)14/h5H,2-4H2,1H3,(H,13,14).
What are the key properties of 4-chloro-2-(2-methylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid?
4-chloro-2-(2-methylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 246.72 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-methylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 80688007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).